Compound information
- Natural Products
- ZC645491
- Molecular Formula
- C11H8BrNO2
- Molecular Weight
- 264.973840596 g/mol
- Structure
-
- IUPAC Name
- 1-[(4-bromophenyl)methyl]pyrrole-2,5-dione
- InChI
- InChI=1S/C11H8BrNO2/c12-9-3-1-8(2-4-9)7-13-10(14)5-6-11(13)15/h1-6H,7H2
- InChI Key
- KSGCVQRBBWCUCD-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)N1Cc1ccc(Br)cc1
- Source
- ZINC000038257190
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 37.38 Å2 | LogP | 2.545 |
| LogS | -3.612 | LogD | 2.754 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.099 | Pgp substrate | 0.024 |
| HIA | 0.969 | F20 % | 0.992 |
| F30 % | 0.944 | Caco-2 | -4.554 |
| MDCK | -4.612 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 93.801 |
| VD | 0.49 | Fu | 1.223 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.689 |
| CYP2A6 substrate | 0.494 | CYP2B6 substrate | 0.597 |
| CYP2C19 inhibitor | 0.452 | CYP2C19 substrate | 0.826 |
| CYP2C8 substrate | 0.841 | CYP2C9 inhibitor | 0.695 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.072 |
| CYP2D6 substrate | 0.752 | CYP2E1 substrate | 0.629 |
| CYP3A4 inhibitor | 0.081 | CYP3A4 substrate | 0.861 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.517 | CL | 4.983 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.971 |
| Mutagenicity | 0.042 | Rat Oral Acute Toxicity | 0.506 |
| FDAMDD | 0.299 | Skin Sensitization | 0.951 |
| Carcinogenicity | 0.167 | Eye Corrosion | 0.363 |
| Eye Irritation | 0.961 | Respiratory Toxicity | 0.067 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.532 | IGC50 | 4.367 |
| LC50FM | 4.223 | LC50DM | 4.628 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.112 | NR-AR-LBD | 0.249 |
| NR-AhR | 0.048 | NR-Aromatase | 0.22 |
| NR-ER | 0.312 | NR-ER-LBD | 0.463 |
| NR-PPAR-gamma | 0.861 | SR-ARE | 0.893 |
| SR-ATAD5 | 0.6 | SR-HSE | 0.914 |
| SR-MMP | 0.464 | SR-p53 | 0.719 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.